1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea

C26H29N3O2S — CID 4135694

About 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea

1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea (PubChem CID 4135694) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
• PubChem CID: 4135694
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
• SMILES: COc1ccc2[nH]c(C)c(CCN(Cc3ccco3)C(=S)NCCc3ccccc3)c2c1
• InChI: InChI=1S/C26H29N3O2S/c1-19-23(24-17-21(30-2)10-11-25(24)28-19)13-15-29(18-22-9-6-16-31-22)26(32)27-14-12-20-7-4-3-5-8-20/h3-11,16-17,28H,12-15,18H2,1-2H3,(H,27,32)
• InChIKey: XXVIAOHQHQBNRI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 53.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea?

The IUPAC name of 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea (CID 4135694) is 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea.

What is the SMILES notation for 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea?

The canonical SMILES for 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea is COc1ccc2[nH]c(C)c(CCN(Cc3ccco3)C(=S)NCCc3ccccc3)c2c1.

What is the InChIKey of 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea?

The InChIKey is XXVIAOHQHQBNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-19-23(24-17-21(30-2)10-11-25(24)28-19)13-15-29(18-22-9-6-16-31-22)26(32)27-14-12-20-7-4-3-5-8-20/h3-11,16-17,28H,12-15,18H2,1-2H3,(H,27,32).

What are the key properties of 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea?

1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea has a molecular weight of 447.60 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 4135694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).